N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C22H27N3O2 — CID 24740864

IUPACN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-3-26-21-14-17(9-8-16(21)2)15-25-12-10-18(11-13-25)23-22-24-19-6-4-5-7-20(19)27-22/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyINJANJCUJJBGTM-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.61
Rot. Bonds6

About N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 24740864) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID24740864
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-3-26-21-14-17(9-8-16(21)2)15-25-12-10-18(11-13-25)23-22-24-19-6-4-5-7-20(19)27-22/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,23,24)
InChIKeyINJANJCUJJBGTM-UHFFFAOYSA-N
XLogP4.61
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 24740864) is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C.
What is the InChIKey of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is INJANJCUJJBGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-26-21-14-17(9-8-16(21)2)15-25-12-10-18(11-13-25)23-22-24-19-6-4-5-7-20(19)27-22/h4-9,14,18H,3,10-13,15H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 365.48 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 24740864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).